6AGG

Crystal structure of agmatine-AMPPCP-Mg complexed TiaS (tRNAIle2 agmatidine synthetase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	80
Detector technology	CCD
Collection date	2010-11-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	69.786, 69.786, 210.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.095 - 2.706
R-factor	0.215
Rwork	0.211
R-free	0.29780
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.079
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.123	0.559
Number of reflections	14875	1461
<I/σ(I)>	24.6	11
Completeness [%]	99.3	100
Redundancy	27.3	28.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	50mM HEPES-Na pH7.0-7.2, 0.5M NH4Ac, 0.2M MgCl2, 1.5-2.5% PEG 8000